ACCESSION: MSBNK-RIKEN-PR100413
RECORD_TITLE: 1,3-Dimethyluric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1,3-Dimethylurate
CH$NAME: 1,3-Dimethyluric acid
CH$NAME: 1,3-Dimethyl-2,6,8-trihydroxypurine
CH$NAME: Oxytheophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₃
CH$EXACT_MASS: 196.05964
CH$SMILES: O=C(N1)NC(N(C)2)=C1C(=O)N(C)C(=O)2
CH$IUPAC: InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
CH$LINK: CAS 944-73-0
CH$LINK: CHEMSPIDER 63527
CH$LINK: PUBCHEM CID:70346
CH$LINK: INCHIKEY OTSBKHHWSQYEHK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50241466

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 197.06744
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-be2a8d7e2fc1a73c5bb8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0459 30.25 57
  67.0302 16.9 32
  69.0457 15.58 29
  112.0520 55.4 104
  140.0470 43.88 83
  142.0621 68.99 130
  152.0461 14.19 27
  169.0726 229.1 431
  197.0674 531.1 999
//